tert-butyl N-(6-chloro-5-formyl-2-pyridinyl)-N-[(6-chloro-3-pyridinyl)methyl]carbamate

C17H17Cl2N3O3 — CID 58258939

IUPACtert-butyl N-(6-chloro-5-formyl-2-pyridinyl)-N-[(6-chloro-3-pyridinyl)methyl]carbamate
SMILESCC(C)(C)OC(=O)N(Cc1ccc(Cl)nc1)c1ccc(C=O)c(Cl)n1
InChIInChI=1S/C17H17Cl2N3O3/c1-17(2,3)25-16(24)22(9-11-4-6-13(18)20-8-11)14-7-5-12(10-23)15(19)21-14/h4-8,10H,9H2,1-3H3
InChIKeyARGKIHCBUQPDJJ-UHFFFAOYSA-N
MW382.25 g/mol
LogP4.54
Rot. Bonds4

About tert-butyl N-(6-chloro-5-formyl-2-pyridinyl)-N-[(6-chloro-3-pyridinyl)methyl]carbamate

tert-butyl N-(6-chloro-5-formyl-2-pyridinyl)-N-[(6-chloro-3-pyridinyl)methyl]carbamate (PubChem CID 58258939) has the molecular formula C17H17Cl2N3O3 and a molecular weight of 382.25 g/mol. Its IUPAC name is tert-butyl N-(6-chloro-5-formyl-2-pyridinyl)-N-[(6-chloro-3-pyridinyl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(6-chloro-5-formyl-2-pyridinyl)-N-[(6-chloro-3-pyridinyl)methyl]carbamate
PubChem CID58258939
Molecular FormulaC17H17Cl2N3O3
Molecular Weight382.25 g/mol
Exact Mass381.06
IUPAC Nametert-butyl N-(6-chloro-5-formyl-2-pyridinyl)-N-[(6-chloro-3-pyridinyl)methyl]carbamate
SMILESCC(C)(C)OC(=O)N(Cc1ccc(Cl)nc1)c1ccc(C=O)c(Cl)n1
InChIInChI=1S/C17H17Cl2N3O3/c1-17(2,3)25-16(24)22(9-11-4-6-13(18)20-8-11)14-7-5-12(10-23)15(19)21-14/h4-8,10H,9H2,1-3H3
InChIKeyARGKIHCBUQPDJJ-UHFFFAOYSA-N
XLogP4.54
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.25
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(6-chloro-5-formyl-2-pyridinyl)-N-[(6-chloro-3-pyridinyl)methyl]carbamate?
The IUPAC name of tert-butyl N-(6-chloro-5-formyl-2-pyridinyl)-N-[(6-chloro-3-pyridinyl)methyl]carbamate (CID 58258939) is tert-butyl N-(6-chloro-5-formyl-2-pyridinyl)-N-[(6-chloro-3-pyridinyl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-(6-chloro-5-formyl-2-pyridinyl)-N-[(6-chloro-3-pyridinyl)methyl]carbamate?
The canonical SMILES for tert-butyl N-(6-chloro-5-formyl-2-pyridinyl)-N-[(6-chloro-3-pyridinyl)methyl]carbamate is CC(C)(C)OC(=O)N(Cc1ccc(Cl)nc1)c1ccc(C=O)c(Cl)n1.
What is the InChIKey of tert-butyl N-(6-chloro-5-formyl-2-pyridinyl)-N-[(6-chloro-3-pyridinyl)methyl]carbamate?
The InChIKey is ARGKIHCBUQPDJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl2N3O3/c1-17(2,3)25-16(24)22(9-11-4-6-13(18)20-8-11)14-7-5-12(10-23)15(19)21-14/h4-8,10H,9H2,1-3H3.
What are the key properties of tert-butyl N-(6-chloro-5-formyl-2-pyridinyl)-N-[(6-chloro-3-pyridinyl)methyl]carbamate?
tert-butyl N-(6-chloro-5-formyl-2-pyridinyl)-N-[(6-chloro-3-pyridinyl)methyl]carbamate has a molecular weight of 382.25 g/mol, XLogP of 4.54, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(6-chloro-5-formyl-2-pyridinyl)-N-[(6-chloro-3-pyridinyl)methyl]carbamate is sourced from PubChem (CID 58258939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).